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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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DOI

10.1016/0005-2787(78)90041-2

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0948-5023

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Novel insights into the structural requirements fo

Authors: Hirdesh Kumar Anup Shah M Elizabeth Sobhia
Publish Date: 2011/08/12
Volume: 18, Issue: 5, Pages: 1791-1799
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Abstract

Aldose reductase ALR2 plays a vital role in the etiology of longterm diabetic microvascular complications DMCs such as retinopathy nephropathy and neuropathy It initializes the polyol pathway and under hyperglycemic conditions catalyzes the conversion of glucose into sorbitol in the presence of NADPH Many ALR2 inhibitors have been withdrawn from clinical trial studies due to their cross reactivity with other analogues enzymes or due to impairment with detoxification role of ALR2 To address these issues we characterized the possible rationalities behind the selectivity problem associated with the enzymeinhibitor interactions Novel molecules were designed for the induce fit cavity region of ALR2 Docking studies were carried out using Glide to analyze the binding affinity of the designed molecules for ALR2 The analysis showed that the designed ALR2 inhibitors are selective for ALR2 over its close analogs These inhibitors are also specific for the induced cavity region of ALR2 and do not interfere with the detoxification role of ALR2

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